N-[4-[bis(2-chloroethyl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide

C26H24Cl2N4O — CID 3025709

IUPACN-[4-[bis(2-chloroethyl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide
SMILESO=C(Nc1ccc(N(CCCl)CCCl)cc1)c1ccc(Nc2ccnc3ccccc23)cc1
InChIInChI=1S/C26H24Cl2N4O/c27-14-17-32(18-15-28)22-11-9-21(10-12-22)31-26(33)19-5-7-20(8-6-19)30-25-13-16-29-24-4-2-1-3-23(24)25/h1-13,16H,14-15,17-18H2,(H,29,30)(H,31,33)
InChIKeySIXDFBDGIXDONG-UHFFFAOYSA-N
MW479.41 g/mol
LogP6.51
Rot. Bonds9

About N-[4-[bis(2-chloroethyl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide

N-[4-[bis(2-chloroethyl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide (PubChem CID 3025709) has the molecular formula C26H24Cl2N4O and a molecular weight of 479.41 g/mol. Its IUPAC name is N-[4-[bis(2-chloroethyl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[4-[bis(2-chloroethyl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide
PubChem CID3025709
Molecular FormulaC26H24Cl2N4O
Molecular Weight479.41 g/mol
Exact Mass478.13
IUPAC NameN-[4-[bis(2-chloroethyl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide
SMILESO=C(Nc1ccc(N(CCCl)CCCl)cc1)c1ccc(Nc2ccnc3ccccc23)cc1
InChIInChI=1S/C26H24Cl2N4O/c27-14-17-32(18-15-28)22-11-9-21(10-12-22)31-26(33)19-5-7-20(8-6-19)30-25-13-16-29-24-4-2-1-3-23(24)25/h1-13,16H,14-15,17-18H2,(H,29,30)(H,31,33)
InChIKeySIXDFBDGIXDONG-UHFFFAOYSA-N
XLogP6.51
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-4-(quinolin-4-ylamino)benzamide
CID 58472461
N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]benzamide
CID 142700397
4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide
CID 46207010
3-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-(quinolin-4-ylamino)phenyl]benzamide
CID 24858115
N-[4-(chloromethyl)phenyl]quinolin-4-amine
CID 65029423
N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide chloride
CID 71659966
4-(diethylamino)-N-quinolin-5-ylbenzamide
CID 112767915
N-(2-aminophenyl)-4-[bis(2-chloroethyl)amino]benzamide
CID 141472495
N-(4-anilinophenyl)-4-[(6-ethynylquinolin-4-yl)amino]benzamide
CID 170005207
N-[2-(2-methoxyphenoxy)ethyl]-4-(quinolin-4-ylamino)benzamide
CID 164897903
N-(4-pyridin-4-yloxyphenyl)-3-(quinolin-4-ylamino)benzamide
CID 166832857
4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylic acid
CID 157295084

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(2-chloroethyl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide?
The IUPAC name of N-[4-[bis(2-chloroethyl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide (CID 3025709) is N-[4-[bis(2-chloroethyl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide.
What is the SMILES notation for N-[4-[bis(2-chloroethyl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide?
The canonical SMILES for N-[4-[bis(2-chloroethyl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide is O=C(Nc1ccc(N(CCCl)CCCl)cc1)c1ccc(Nc2ccnc3ccccc23)cc1.
What is the InChIKey of N-[4-[bis(2-chloroethyl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide?
The InChIKey is SIXDFBDGIXDONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O/c27-14-17-32(18-15-28)22-11-9-21(10-12-22)31-26(33)19-5-7-20(8-6-19)30-25-13-16-29-24-4-2-1-3-23(24)25/h1-13,16H,14-15,17-18H2,(H,29,30)(H,31,33).
What are the key properties of N-[4-[bis(2-chloroethyl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide?
N-[4-[bis(2-chloroethyl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide has a molecular weight of 479.41 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(2-chloroethyl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide is sourced from PubChem (CID 3025709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).