N-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl]-2-pyrrolidin-1-ylacetamide

C23H29Cl2N5O2 — CID 86689960

IUPACN-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl]-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)Nc1cccc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)c1
InChIInChI=1S/C23H29Cl2N5O2/c24-10-14-30(15-11-25)21-8-6-18(7-9-21)27-23(32)28-20-5-3-4-19(16-20)26-22(31)17-29-12-1-2-13-29/h3-9,16H,1-2,10-15,17H2,(H,26,31)(H2,27,28,32)
InChIKeyFTZFCUMFDNOCEU-UHFFFAOYSA-N
MW478.42 g/mol
LogP4.65
Rot. Bonds10

About N-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl]-2-pyrrolidin-1-ylacetamide

N-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl]-2-pyrrolidin-1-ylacetamide (PubChem CID 86689960) has the molecular formula C23H29Cl2N5O2 and a molecular weight of 478.42 g/mol. Its IUPAC name is N-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl]-2-pyrrolidin-1-ylacetamide
PubChem CID86689960
Molecular FormulaC23H29Cl2N5O2
Molecular Weight478.42 g/mol
Exact Mass477.17
IUPAC NameN-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl]-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)Nc1cccc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)c1
InChIInChI=1S/C23H29Cl2N5O2/c24-10-14-30(15-11-25)21-8-6-18(7-9-21)27-23(32)28-20-5-3-4-19(16-20)26-22(31)17-29-12-1-2-13-29/h3-9,16H,1-2,10-15,17H2,(H,26,31)(H2,27,28,32)
InChIKeyFTZFCUMFDNOCEU-UHFFFAOYSA-N
XLogP4.65
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 54.65
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl]-2-pyrrolidin-1-ylacetamide (CID 86689960) is N-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl]-2-pyrrolidin-1-ylacetamide is O=C(CN1CCCC1)Nc1cccc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)c1.
What is the InChIKey of N-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is FTZFCUMFDNOCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N5O2/c24-10-14-30(15-11-25)21-8-6-18(7-9-21)27-23(32)28-20-5-3-4-19(16-20)26-22(31)17-29-12-1-2-13-29/h3-9,16H,1-2,10-15,17H2,(H,26,31)(H2,27,28,32).
What are the key properties of N-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl]-2-pyrrolidin-1-ylacetamide?
N-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 478.42 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]phenyl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 86689960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).